4,4,5,5-tetramethyl-2-[5,5,5-trifluoro-4-methyl-4-(trifluoromethyl)pentyl]-1,3,2-dioxaborolane

C13H21BF6O2 — CID 143087891

IUPAC4,4,5,5-tetramethyl-2-[5,5,5-trifluoro-4-methyl-4-(trifluoromethyl)pentyl]-1,3,2-dioxaborolane
SMILESCC1(C)OB(CCCC(C)(C(F)(F)F)C(F)(F)F)OC1(C)C
InChIInChI=1S/C13H21BF6O2/c1-9(2)10(3,4)22-14(21-9)8-6-7-11(5,12(15,16)17)13(18,19)20/h6-8H2,1-5H3
InChIKeyCLOUZJDYKVRUIT-UHFFFAOYSA-N
MW334.11 g/mol
LogP4.99
Rot. Bonds4

About 4,4,5,5-tetramethyl-2-[5,5,5-trifluoro-4-methyl-4-(trifluoromethyl)pentyl]-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-[5,5,5-trifluoro-4-methyl-4-(trifluoromethyl)pentyl]-1,3,2-dioxaborolane (PubChem CID 143087891) has the molecular formula C13H21BF6O2 and a molecular weight of 334.11 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[5,5,5-trifluoro-4-methyl-4-(trifluoromethyl)pentyl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-[5,5,5-trifluoro-4-methyl-4-(trifluoromethyl)pentyl]-1,3,2-dioxaborolane
PubChem CID143087891
Molecular FormulaC13H21BF6O2
Molecular Weight334.11 g/mol
Exact Mass334.15
IUPAC Name4,4,5,5-tetramethyl-2-[5,5,5-trifluoro-4-methyl-4-(trifluoromethyl)pentyl]-1,3,2-dioxaborolane
SMILESCC1(C)OB(CCCC(C)(C(F)(F)F)C(F)(F)F)OC1(C)C
InChIInChI=1S/C13H21BF6O2/c1-9(2)10(3,4)22-14(21-9)8-6-7-11(5,12(15,16)17)13(18,19)20/h6-8H2,1-5H3
InChIKeyCLOUZJDYKVRUIT-UHFFFAOYSA-N
XLogP4.99
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.11
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

ethane;4,4,5,5-tetramethyl-2-(5,5,5-trifluoro-4,4-dimethylpentyl)-1,3,2-dioxaborolane
CID 143087872
2-(3,3-dimethylbutyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 15259989
4,4,5,5-tetramethyl-2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-1,3,2-dioxaborolane
CID 11471561
2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butan-2-ol
CID 170985239
2-heptadecyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 146165208
2-(5-bromopentyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 57431235
4,4,5,5-tetramethyl-2-[5-[6-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentylsulfanyl]hexylsulfanyl]pentyl]-1,3,2-dioxaborolane
CID 142299980
2-(3-ethoxypropyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 90319033
bromozinc(1+);4,4,5,5-tetramethyl-2-propyl-1,3,2-dioxaborolane
CID 135084480
diethyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentyl]borane
CID 86177372
N-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butanamide
CID 163343032
N,N-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentanamide
CID 90319311

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-[5,5,5-trifluoro-4-methyl-4-(trifluoromethyl)pentyl]-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-[5,5,5-trifluoro-4-methyl-4-(trifluoromethyl)pentyl]-1,3,2-dioxaborolane (CID 143087891) is 4,4,5,5-tetramethyl-2-[5,5,5-trifluoro-4-methyl-4-(trifluoromethyl)pentyl]-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-[5,5,5-trifluoro-4-methyl-4-(trifluoromethyl)pentyl]-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-[5,5,5-trifluoro-4-methyl-4-(trifluoromethyl)pentyl]-1,3,2-dioxaborolane is CC1(C)OB(CCCC(C)(C(F)(F)F)C(F)(F)F)OC1(C)C.
What is the InChIKey of 4,4,5,5-tetramethyl-2-[5,5,5-trifluoro-4-methyl-4-(trifluoromethyl)pentyl]-1,3,2-dioxaborolane?
The InChIKey is CLOUZJDYKVRUIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BF6O2/c1-9(2)10(3,4)22-14(21-9)8-6-7-11(5,12(15,16)17)13(18,19)20/h6-8H2,1-5H3.
What are the key properties of 4,4,5,5-tetramethyl-2-[5,5,5-trifluoro-4-methyl-4-(trifluoromethyl)pentyl]-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-[5,5,5-trifluoro-4-methyl-4-(trifluoromethyl)pentyl]-1,3,2-dioxaborolane has a molecular weight of 334.11 g/mol, XLogP of 4.99, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5-tetramethyl-2-[5,5,5-trifluoro-4-methyl-4-(trifluoromethyl)pentyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 143087891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).